4 papers
Current-carrying molecules: a real space picture
Anna Painelli
An approach is presented to calculate characteristic current vs voltage curves for isolated molecules without explicit description of leads. The Hamiltonian for current-carrying mo…
Charge fluctuations and electron-phonon coupling in organic charge-transfer salts with neutral-ionic and Peierls transitions
A. Girlando, A. Painelli, S. A. Bewick +1
The first-order transition of the charge-transfer complex TTF-CA (tetrathiafulvalene-chloranil) is both a neutral-ionic and a Peierls transition. In related organic charge transfer…
Static polarizability of molecular materials: environmental and vibrational contributions
Francesca Terenziani, Anna Painelli, Zoltan G. Soos
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and th…
Cooperative and non-linear phenomena at the neutral-ionic phase transition
Anna Painelli, Luca Del Freo, Zoltan G. Soos
The complex interplay among on-site energy, Hubbard U, and coupling to Holstein and Peierls phonons at the neutral-ionic phase transition is discussed using diagrammatic valence bo…